4-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 716621
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(cc(c2)F)Cl)CCC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H20ClFN4O/c22-18-10-17(11-19(23)12-18)21(28)27-8-1-2-16(14-27)20-25-7-9-26(20)13-15-3-5-24-6-4-15/h3-7,9-12,16H,1-2,8,13-14H2
• InChIKey: NEBJHPBYOCIXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2630088
• LogD (pH = 7.4): 3.146985
• Log P: 3.1786659
• 摩尔折射率: 106.3411 cm^3
• 极化性: 40.069263 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4